mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.8 KiB
Plaintext
49 lines
1.8 KiB
Plaintext
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Program DYNMAT v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:55:32
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading Dynamical Matrix from file dmat.co2
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...Force constants read
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...epsilon and Z* read
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Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 4.846117E-01
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Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 2.150182E+00
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A direction for q was not specified:TO-LO splitting will be absent
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Max |d(i,j)-d*(j,i)| = 0.000795
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Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.8418%
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Polarizability (A^3 units)
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multiply by 0.971500 for Clausius-Mossotti correction
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3.208344 1.105348 -0.000271
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1.105348 3.208344 -0.000271
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0.000036 0.000036 2.126492
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IR activities are in (D/A)^2/amu units
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# mode [cm-1] [THz] IR
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1 -1245.04 -37.3253 0.0723
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2 -182.01 -5.4566 0.0000
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3 -32.91 -0.9866 0.0000
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4 -0.60 -0.0181 0.0000
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5 22.80 0.6834 0.0000
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6 552.02 16.5490 0.0464
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7 622.73 18.6690 0.4205
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8 1324.46 39.7064 0.0059
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9 2360.51 70.7662 13.0487
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DYNMAT : 0.00s CPU 0.00s WALL
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This run was terminated on: 16:55:32 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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